Vibrational Frequencies calculated at CISD/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3004 |
2779 |
53.24 |
|
|
|
| 2 |
A1 |
1880 |
1740 |
97.78 |
|
|
|
| 3 |
A1 |
1594 |
1475 |
8.10 |
|
|
|
| 4 |
B1 |
1230 |
1138 |
2.83 |
|
|
|
| 5 |
B2 |
3072 |
2843 |
135.55 |
|
|
|
| 6 |
B2 |
1316 |
1218 |
16.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6048.1 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 5596.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.